[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis[[(2R)-2,3-dimethylbutanoyl]oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 162880603
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis[[(2R)-2,3-dimethylbutanoyl]oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C39H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HADFPJZAMCBSPP-WMDXKCMKSA-N |
| Fcsp3 | 0.6410256410256411 |
| Logs | -4.682 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.316 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis[[(2R)-2,3-dimethylbutanoyl]oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 680.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.31778924489796 |
| Inchi | InChI=1S/C39H52O10/c1-20(2)24(7)33(43)48-32-22(5)16-37-23(6)17-38(49-34(44)25(8)21(3)4)29(28(31(37)42)15-27(18-40)30(41)39(32,37)46)36(38,9)19-47-35(45)26-13-11-10-12-14-26/h10-16,20-21,23-25,28-30,32,40-41,46H,17-19H2,1-9H3/t23-,24-,25-,28+,29-,30-,32+,36+,37+,38+,39+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H]([C@]2(C)COC(=O)C3=CC=CC=C3)[C@@H]4C=C([C@H]([C@]5([C@@]1(C4=O)C=C([C@@H]5OC(=O)[C@H](C)C(C)C)C)O)O)CO)OC(=O)[C@H](C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients